propan-2-yl 3-prop-2-enylsulfanylpropanoate

C9H16O2S — CID 535128

IUPACpropan-2-yl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC(C)C
InChIInChI=1S/C9H16O2S/c1-4-6-12-7-5-9(10)11-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyNYGFOVCXWFFZSZ-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.25
Rot. Bonds6

About propan-2-yl 3-prop-2-enylsulfanylpropanoate

propan-2-yl 3-prop-2-enylsulfanylpropanoate (PubChem CID 535128) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is propan-2-yl 3-prop-2-enylsulfanylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-prop-2-enylsulfanylpropanoate
PubChem CID535128
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namepropan-2-yl 3-prop-2-enylsulfanylpropanoate
SMILESC=CCSCCC(=O)OC(C)C
InChIInChI=1S/C9H16O2S/c1-4-6-12-7-5-9(10)11-8(2)3/h4,8H,1,5-7H2,2-3H3
InChIKeyNYGFOVCXWFFZSZ-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-prop-2-enylsulfanylpropanoate?
The IUPAC name of propan-2-yl 3-prop-2-enylsulfanylpropanoate (CID 535128) is propan-2-yl 3-prop-2-enylsulfanylpropanoate.
What is the SMILES notation for propan-2-yl 3-prop-2-enylsulfanylpropanoate?
The canonical SMILES for propan-2-yl 3-prop-2-enylsulfanylpropanoate is C=CCSCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-prop-2-enylsulfanylpropanoate?
The InChIKey is NYGFOVCXWFFZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-4-6-12-7-5-9(10)11-8(2)3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of propan-2-yl 3-prop-2-enylsulfanylpropanoate?
propan-2-yl 3-prop-2-enylsulfanylpropanoate has a molecular weight of 188.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-prop-2-enylsulfanylpropanoate is sourced from PubChem (CID 535128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).